[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C22H34N2O7 — CID 137444952

IUPAC[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCCCCO[C@@H](C)C(OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O)C(C)C
InChIInChI=1S/C22H34N2O7/c1-8-9-12-29-15(5)19(13(2)3)31-22(27)14(4)24-21(26)18-20(30-16(6)25)17(28-7)10-11-23-18/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,24,26)/t14-,15-,19?/m0/s1
InChIKeyDTTSQZDSZWUVEG-YIYRCGFGSA-N
MW438.52 g/mol
LogP2.91
Rot. Bonds12

About [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 137444952) has the molecular formula C22H34N2O7 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID137444952
Molecular FormulaC22H34N2O7
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Name[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCCCCO[C@@H](C)C(OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O)C(C)C
InChIInChI=1S/C22H34N2O7/c1-8-9-12-29-15(5)19(13(2)3)31-22(27)14(4)24-21(26)18-20(30-16(6)25)17(28-7)10-11-23-18/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,24,26)/t14-,15-,19?/m0/s1
InChIKeyDTTSQZDSZWUVEG-YIYRCGFGSA-N
XLogP2.91
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(3S,4S)-2-methyl-4-(2-methylpropoxy)pentan-3-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462754
[(3R,4S)-2-methyl-4-(3-methylbutoxy)pentan-3-yl] (2S)-2-[[3-(ethoxymethoxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137444882
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-ethoxypyridine-2-carbonyl)amino]propanoate
CID 121462581
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466449
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 137444952) is [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CCCCO[C@@H](C)C(OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O)C(C)C.
What is the InChIKey of [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is DTTSQZDSZWUVEG-YIYRCGFGSA-N. The full InChI is InChI=1S/C22H34N2O7/c1-8-9-12-29-15(5)19(13(2)3)31-22(27)14(4)24-21(26)18-20(30-16(6)25)17(28-7)10-11-23-18/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,24,26)/t14-,15-,19?/m0/s1.
What are the key properties of [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 438.52 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 137444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).